17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

C30H35FN2O2 — CID 134377600

IUPAC17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCC12CCC3c4ccc(C(=O)NC5(CO)CCCC5)cc4CCC3C1CC=C2c1cncc(F)c1
InChIInChI=1S/C30H35FN2O2/c1-29-13-10-24-23-6-5-20(28(35)33-30(18-34)11-2-3-12-30)14-19(23)4-7-25(24)27(29)9-8-26(29)21-15-22(31)17-32-16-21/h5-6,8,14-17,24-25,27,34H,2-4,7,9-13,18H2,1H3,(H,33,35)
InChIKeyHQXLWKOXIPWZMY-UHFFFAOYSA-N
MW474.62 g/mol
LogP5.81
Rot. Bonds4

About 17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 134377600) has the molecular formula C30H35FN2O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is 17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

Compound Name17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
PubChem CID134377600
Molecular FormulaC30H35FN2O2
Molecular Weight474.62 g/mol
Exact Mass474.27
IUPAC Name17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCC12CCC3c4ccc(C(=O)NC5(CO)CCCC5)cc4CCC3C1CC=C2c1cncc(F)c1
InChIInChI=1S/C30H35FN2O2/c1-29-13-10-24-23-6-5-20(28(35)33-30(18-34)11-2-3-12-30)14-19(23)4-7-25(24)27(29)9-8-26(29)21-15-22(31)17-32-16-21/h5-6,8,14-17,24-25,27,34H,2-4,7,9-13,18H2,1H3,(H,33,35)
InChIKeyHQXLWKOXIPWZMY-UHFFFAOYSA-N
XLogP5.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 134377791
1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 90374056
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 118687260
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 78324728
2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 90374234
1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid
CID 158871763
17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 134377401
5-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-5-oxopentanamide
CID 152912722
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-amine
CID 118951169
(6R)-6-[(1S,2S)-2-ethyl-3-(5-fluoro-3-pyridinyl)-2-methylcyclopent-3-en-1-yl]-N-[1-(hydroxymethyl)cyclopentyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 134377596
3-[[(13S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 90374392
4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoic acid
CID 130405344

Frequently Asked Questions

What is the IUPAC name of 17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The IUPAC name of 17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (CID 134377600) is 17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.
What is the SMILES notation for 17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The canonical SMILES for 17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is CC12CCC3c4ccc(C(=O)NC5(CO)CCCC5)cc4CCC3C1CC=C2c1cncc(F)c1.
What is the InChIKey of 17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is HQXLWKOXIPWZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O2/c1-29-13-10-24-23-6-5-20(28(35)33-30(18-34)11-2-3-12-30)14-19(23)4-7-25(24)27(29)9-8-26(29)21-15-22(31)17-32-16-21/h5-6,8,14-17,24-25,27,34H,2-4,7,9-13,18H2,1H3,(H,33,35).
What are the key properties of 17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 474.62 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 134377600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).